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IBS-ZINC01315427

 MMsINC code: MMs01767104
Type: Ionized
Formula: C23H31N4O+
SMILES:   O(CC)c1ccccc1CNc1nc2c(n1CC[NH+]1CCCCC1)cccc2
InChI:   InChI=1/C23H30N4O/c1-2-28-22-13-7-4-10-19(22)18-24-23-25-20-11-5-6-12-21(20)27(23)17-16-26-14-8-3-9-15-26/h4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -4.86993  SlogP: 3.6487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19395  Sterimol/B1: 2.21454  Sterimol/B2: 6.52284  Sterimol/B3: 7.9747
  Sterimol/B4: 8.05229  Sterimol/L: 14.5299 
 
 Surface and Volume Properties
  Accessible surface: 716.266  Positive charged surface: 521.075  Negative charged surface: 195.191  Volume: 398.625
  Hydrophobic surface: 637.397  Hydrophilic surface: 78.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01767103
IBS-ZINC01315427